(6S,7R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carbonyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C23H16F4N4O6S3 — CID 99655228

About (6S,7R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carbonyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carbonyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 99655228) has the molecular formula C23H16F4N4O6S3 and a molecular weight of 616.60 g/mol. Its IUPAC name is (6S,7R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carbonyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carbonyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 99655228
• Molecular Formula: C23H16F4N4O6S3
• Molecular Weight: 616.60 g/mol
• Exact Mass: 616.02
• IUPAC Name: (6S,7R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carbonyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)c4ccc(COc5c(F)c(F)cc(F)c5F)o4)[C@@H]3SC2)s1
• InChI: InChI=1S/C23H16F4N4O6S3/c1-8-29-30-23(40-8)39-7-9-6-38-21-16(20(33)31(21)17(9)22(34)35)28-19(32)13-3-2-10(37-13)5-36-18-14(26)11(24)4-12(25)15(18)27/h2-4,16,21H,5-7H2,1H3,(H,28,32)(H,34,35)/t16-,21+/m1/s1
• InChIKey: LPDOFRDFUJHKKS-IERDGZPVSA-N
• XLogP: 3.72
• TPSA: 134.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.60
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carbonyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S,7R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carbonyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 99655228) is (6S,7R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carbonyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S,7R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carbonyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S,7R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carbonyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)c4ccc(COc5c(F)c(F)cc(F)c5F)o4)[C@@H]3SC2)s1.

What is the InChIKey of (6S,7R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carbonyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is LPDOFRDFUJHKKS-IERDGZPVSA-N. The full InChI is InChI=1S/C23H16F4N4O6S3/c1-8-29-30-23(40-8)39-7-9-6-38-21-16(20(33)31(21)17(9)22(34)35)28-19(32)13-3-2-10(37-13)5-36-18-14(26)11(24)4-12(25)15(18)27/h2-4,16,21H,5-7H2,1H3,(H,28,32)(H,34,35)/t16-,21+/m1/s1.

What are the key properties of (6S,7R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carbonyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S,7R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carbonyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 616.60 g/mol, XLogP of 3.72, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carbonyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 99655228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).